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Compound Detail

CHEMBL4797207

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CCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797207
Phase Preclinical
Structure Type MOL
InChI Key NBMVTNOKPUDAIV-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.00
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O6
MW 411.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.24

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.82 4.82 15030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 15030.0 nM 4.82 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33493826

Literature References

PubMed DOI Target Context # Activities
33493826 10.1016/j.ejmech.2021.113162 RAW264.7 6

Data from ChEMBL 36 via Core Engine